Paper Title:
The Theoretical Research of Constitutive Property, Reactivity and FTIR of Chitosan
  Abstract

The structural optimization and the frequency for chitosan monomer, chitobiose and chitotriose with the quantum chemistry abinitio HF and the density functional B3LYP method by choosing 6-311 + G (d, p) as the basis set were calculated and studied. For its three rotational isomers, gauche-trans (gt), gauche - gauche (gg), and trans-gauche (tg), the calculations comparatively were performed respectively. The charge distribution and frontier molecular orbit were analyzed by using the method of natural bond orbital (NBO). The calculated IR spectrum was compared with the experimental data. The results showed that the three rotational isomers gt, gg, and tg can stably existed in chitosan with the stability order gg﹥gt﹥tg. Its highest occupied molecular orbital (HOMO) was provided primarily by nitrogen atom and its lowest unoccupied molecular orbital (LUMO) was provided mainly by the oxygen atom; Its reaction active sites were concentrated in -NH2 and –OH. The calculated infrared spectra were in good agreement with the experimental values.

  Info
Periodical
Edited by
Hyungsun Kim, JianFeng Yang, Tohru Sekino, Masakazu Anpo and Soo Wohn Lee
Pages
177-180
DOI
10.4028/www.scientific.net/MSF.658.177
Citation
J. Q. Xue, D. D. Wen, L. H. Yu, Y. J. Wang, J. Zhu, "The Theoretical Research of Constitutive Property, Reactivity and FTIR of Chitosan", Materials Science Forum, Vol. 658, pp. 177-180, 2010
Online since
July 2010
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Juan Qin Xue, Dan Dan Wen, Wei Bo Mao, Yun Feng Xue, Ye Wei Du
Abstract:With phthalic anhydride, urea, metallic salt and ammonium molybdate as raw materials, Cobalt metal phthalocyanines is prepared by solid-phase...
3275
Authors: Ming Yan Dang, Hong Min Guo, Yan Kun Tan
Chapter 1: Materials Behavior
Abstract:Chitosan was crosslinked using epichlorohydrin as crosslinking agent to prepare crosslinked chitosan which was used as an adsorbent for the...
7